2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile

C8H9F3N4S — CID 114448267

IUPAC2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile
SMILESCC(C#N)CN(C)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H9F3N4S/c1-5(3-12)4-15(2)7-14-13-6(16-7)8(9,10)11/h5H,4H2,1-2H3
InChIKeyLTAVXKKPAYHNGF-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.15
Rot. Bonds3

About 2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile

2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile (PubChem CID 114448267) has the molecular formula C8H9F3N4S and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile
PubChem CID114448267
Molecular FormulaC8H9F3N4S
Molecular Weight250.25 g/mol
Exact Mass250.05
IUPAC Name2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile
SMILESCC(C#N)CN(C)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H9F3N4S/c1-5(3-12)4-15(2)7-14-13-6(16-7)8(9,10)11/h5H,4H2,1-2H3
InChIKeyLTAVXKKPAYHNGF-UHFFFAOYSA-N
XLogP2.15
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-Cyanoethyl)(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile
CID 652556
N,N',2-trimethyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
CID 106918204
N'-(2-methylpropyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
CID 113586941
3-[Ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methylpropanenitrile
CID 113586944
3-[2-Methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile
CID 113586945
N',2,2-trimethyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
CID 113587023
3-[Methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile
CID 114448026
N'-ethyl-2-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
CID 114449510
N',2-dimethyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
CID 114449511
3-[Ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile
CID 114449524
3-[Propan-2-yl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile
CID 114449525
3-[Cyclopropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile
CID 114449526

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile?
The IUPAC name of 2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile (CID 114448267) is 2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile?
The canonical SMILES for 2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile is CC(C#N)CN(C)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile?
The InChIKey is LTAVXKKPAYHNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4S/c1-5(3-12)4-15(2)7-14-13-6(16-7)8(9,10)11/h5H,4H2,1-2H3.
What are the key properties of 2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile?
2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile has a molecular weight of 250.25 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile is sourced from PubChem (CID 114448267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).